3-fluoro-3-methyl-2-oxobutanoic acid

C5H7FO3 — CID 10351736

IUPAC3-fluoro-3-methyl-2-oxobutanoic acid
SMILESCC(C)(F)C(=O)C(=O)O
InChIInChI=1S/C5H7FO3/c1-5(2,6)3(7)4(8)9/h1-2H3,(H,8,9)
InChIKeyDMRUBVAMBIDWIA-UHFFFAOYSA-N
MW134.11 g/mol
LogP0.39
Rot. Bonds2

About 3-fluoro-3-methyl-2-oxobutanoic acid

3-fluoro-3-methyl-2-oxobutanoic acid (PubChem CID 10351736) has the molecular formula C5H7FO3 and a molecular weight of 134.11 g/mol. Its IUPAC name is 3-fluoro-3-methyl-2-oxobutanoic acid.

Molecular Properties

Compound Name3-fluoro-3-methyl-2-oxobutanoic acid
PubChem CID10351736
Molecular FormulaC5H7FO3
Molecular Weight134.11 g/mol
Exact Mass134.04
IUPAC Name3-fluoro-3-methyl-2-oxobutanoic acid
SMILESCC(C)(F)C(=O)C(=O)O
InChIInChI=1S/C5H7FO3/c1-5(2,6)3(7)4(8)9/h1-2H3,(H,8,9)
InChIKeyDMRUBVAMBIDWIA-UHFFFAOYSA-N
XLogP0.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.11
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methyl-2-oxobutanoic acid?
The IUPAC name of 3-fluoro-3-methyl-2-oxobutanoic acid (CID 10351736) is 3-fluoro-3-methyl-2-oxobutanoic acid.
What is the SMILES notation for 3-fluoro-3-methyl-2-oxobutanoic acid?
The canonical SMILES for 3-fluoro-3-methyl-2-oxobutanoic acid is CC(C)(F)C(=O)C(=O)O.
What is the InChIKey of 3-fluoro-3-methyl-2-oxobutanoic acid?
The InChIKey is DMRUBVAMBIDWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO3/c1-5(2,6)3(7)4(8)9/h1-2H3,(H,8,9).
What are the key properties of 3-fluoro-3-methyl-2-oxobutanoic acid?
3-fluoro-3-methyl-2-oxobutanoic acid has a molecular weight of 134.11 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methyl-2-oxobutanoic acid is sourced from PubChem (CID 10351736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).